1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

C35H40F2N10O5 — CID 161104832

IUPAC1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCCC(=O)N1CC[C@@H](Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)C1.COc1ccc(F)cc1C(=O)c1cnc(N[C@@H]2CCNC2)nc1N
InChIInChI=1S/C19H22FN5O3.C16H18FN5O2/c1-3-16(26)25-7-6-12(10-25)23-19-22-9-14(18(21)24-19)17(27)13-8-11(20)4-5-15(13)28-2;1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H3,21,22,23,24);2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22)/t12-;10-/m11/s1
InChIKeyUIXICQQNHMRAQN-FKXFFHFRSA-N
MW718.77 g/mol
LogP3.07
Rot. Bonds11

About 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 161104832) has the molecular formula C35H40F2N10O5 and a molecular weight of 718.77 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID161104832
Molecular FormulaC35H40F2N10O5
Molecular Weight718.77 g/mol
Exact Mass718.32
IUPAC Name1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCCC(=O)N1CC[C@@H](Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)C1.COc1ccc(F)cc1C(=O)c1cnc(N[C@@H]2CCNC2)nc1N
InChIInChI=1S/C19H22FN5O3.C16H18FN5O2/c1-3-16(26)25-7-6-12(10-25)23-19-22-9-14(18(21)24-19)17(27)13-8-11(20)4-5-15(13)28-2;1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H3,21,22,23,24);2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22)/t12-;10-/m11/s1
InChIKeyUIXICQQNHMRAQN-FKXFFHFRSA-N
XLogP3.07
TPSA212.60 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone with MolForge

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Related Compounds

1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid
CID 160760394
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-3-(diethylamino)propan-1-one;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;3-(diethylamino)propanoic acid
CID 158797646
1-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)ethanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;2-(diethylamino)acetic acid;methane
CID 158485049
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-propylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 159841410
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
[4-amino-2-[[1-(2-methylsulfonylethyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 158051535
[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 160618643
[4-amino-2-[[1-(4-chlorobutylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 162243067
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026
2-[4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(diethylamino)acetaldehyde
CID 87885896
[4-amino-2-[[1-(4-chlorobutylsulfanyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 142928826
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 161104832) is 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is CCC(=O)N1CC[C@@H](Nc2ncc(C(=O)c3cc(F)ccc3OC)c(N)n2)C1.COc1ccc(F)cc1C(=O)c1cnc(N[C@@H]2CCNC2)nc1N.
What is the InChIKey of 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is UIXICQQNHMRAQN-FKXFFHFRSA-N. The full InChI is InChI=1S/C19H22FN5O3.C16H18FN5O2/c1-3-16(26)25-7-6-12(10-25)23-19-22-9-14(18(21)24-19)17(27)13-8-11(20)4-5-15(13)28-2;1-24-13-3-2-9(17)6-11(13)14(23)12-8-20-16(22-15(12)18)21-10-4-5-19-7-10/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H3,21,22,23,24);2-3,6,8,10,19H,4-5,7H2,1H3,(H3,18,20,21,22)/t12-;10-/m11/s1.
What are the key properties of 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone?
1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 718.77 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one;[4-amino-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 161104832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).